lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

C164H109LiN17O+ — CID 158887445

About lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (PubChem CID 158887445) has the molecular formula C164H109LiN17O+ and a molecular weight of 2340.73 g/mol. Its IUPAC name is lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

Molecular Properties

• Compound Name: lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• PubChem CID: 158887445
• Molecular Formula: C164H109LiN17O+
• Molecular Weight: 2340.73 g/mol
• Exact Mass: 2338.92
• IUPAC Name: lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc5c6c7c(ccc46)C=CCC7=CC5)cc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1cccc(N(c2cccc(C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C)c5)ccc5ccc2c3c54)c1.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C49H34.C44H36N2.C44H32N2.C18N12.C9H7NO.Li/c1-49(2)45-26-34(22-24-40(45)44-27-42-38-12-5-3-10-36(38)37-11-4-6-13-39(37)43(42)28-46(44)49)29-14-16-30(17-15-29)35-23-20-33-19-18-31-8-7-9-32-21-25-41(35)48(33)47(31)32;1-29-9-5-13-35(25-29)45(36-14-6-10-30(2)26-36)41-23-19-33-18-22-40-42(24-20-34-17-21-39(41)43(33)44(34)40)46(37-15-7-11-31(3)27-37)38-16-8-12-32(4)28-38;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-7,9-18,20-28H,8,19H2,1-2H3;5-28H,1-4H3;1-32H;;1-6,11H;/q;;;;;+1
• InChIKey: JDURRJXNTIAUGH-UHFFFAOYSA-N
• XLogP: 39.17
• TPSA: 211.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.73
LogP ≤ 5	39.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The IUPAC name of lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (CID 158887445) is lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

What is the SMILES notation for lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The canonical SMILES for lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is CC1(C)c2cc(-c3ccc(-c4ccc5c6c7c(ccc46)C=CCC7=CC5)cc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1cccc(N(c2cccc(C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C)c5)ccc5ccc2c3c54)c1.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The InChIKey is JDURRJXNTIAUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34.C44H36N2.C44H32N2.C18N12.C9H7NO.Li/c1-49(2)45-26-34(22-24-40(45)44-27-42-38-12-5-3-10-36(38)37-11-4-6-13-39(37)43(42)28-46(44)49)29-14-16-30(17-15-29)35-23-20-33-19-18-31-8-7-9-32-21-25-41(35)48(33)47(31)32;1-29-9-5-13-35(25-29)45(36-14-6-10-30(2)26-36)41-23-19-33-18-22-40-42(24-20-34-17-21-39(41)43(33)44(34)40)46(37-15-7-11-31(3)27-37)38-16-8-12-32(4)28-38;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-7,9-18,20-28H,8,19H2,1-2H3;5-28H,1-4H3;1-32H;;1-6,11H;/q;;;;;+1.

What are the key properties of lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile has a molecular weight of 2340.73 g/mol, XLogP of 39.17, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;20-[4-(4,6-dihydropyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;quinolin-1-ium-8-olate;1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is sourced from PubChem (CID 158887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).